3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid

C9H13N3O3 — CID 115081751

IUPAC3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(CC2CCCNC2)no1
InChIInChI=1S/C9H13N3O3/c13-9(14)8-11-7(12-15-8)4-6-2-1-3-10-5-6/h6,10H,1-5H2,(H,13,14)
InChIKeyPSADTABBRKFFNA-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.31
Rot. Bonds3

About 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid

3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 115081751) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID115081751
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(CC2CCCNC2)no1
InChIInChI=1S/C9H13N3O3/c13-9(14)8-11-7(12-15-8)4-6-2-1-3-10-5-6/h6,10H,1-5H2,(H,13,14)
InChIKeyPSADTABBRKFFNA-UHFFFAOYSA-N
XLogP0.31
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid (CID 115081751) is 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid is O=C(O)c1nc(CC2CCCNC2)no1.
What is the InChIKey of 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is PSADTABBRKFFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-9(14)8-11-7(12-15-8)4-6-2-1-3-10-5-6/h6,10H,1-5H2,(H,13,14).
What are the key properties of 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid?
3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 115081751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).